============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TRP 4 1.040 22.116 48.249 75.482 -99.200 -91.000 TRP6 4 1.020 21.056 46.336 76.376 -99.200 -91.000 TYR 8 0.840 27.414 46.016 77.221 -99.200 -91.000 TRP 29 1.040 49.058 40.847 55.425 -99.200 -91.000 TRP6 29 1.020 47.972 42.875 55.974 -99.200 -91.000 TRP 33 1.040 52.486 44.600 55.179 -99.200 -91.000 TRP6 33 1.020 53.603 46.453 54.229 -99.200 -91.000 PHE 41 1.000 55.472 43.469 50.827 -99.200 -91.000 HIS 43 0.900 61.864 35.404 50.268 -99.200 -91.000 PHE 52 1.000 48.467 37.575 48.560 -99.200 -91.000 TYR 58 0.840 35.954 36.860 51.611 -99.200 -91.000 HIS 70 0.900 38.783 50.703 62.430 -99.200 -91.000 TYR 78 0.840 51.733 48.683 61.689 -99.200 -91.000 TYR 110 0.840 57.537 61.842 63.535 -99.200 -91.000 PHE 111 1.000 53.440 66.571 67.341 -99.200 -91.000 HIS 113 0.900 59.111 57.056 70.049 -99.200 -91.000 HIS 120 0.900 56.461 53.003 59.829 -99.200 -91.000 PHE 121 1.000 49.309 57.574 58.292 -99.200 -91.000 PHE 145 1.000 46.083 54.161 45.700 -99.200 -91.000 PHE 168 1.000 39.812 45.841 45.513 -99.200 -91.000 PHE 177 1.000 37.076 38.426 59.568 -99.200 -91.000 PHE 198 1.000 18.546 41.090 79.675 -99.200 -91.000 HIS 235 0.900 13.293 40.507 92.656 -99.200 -91.000 TRP 245 1.040 12.158 41.922 73.309 -99.200 -91.000 TRP6 245 1.020 13.634 40.074 73.220 -99.200 -91.000 PHE 254 1.000 11.004 32.022 65.242 -99.200 -91.000 HIS 258 0.900 1.880 29.106 68.534 -99.200 -91.000 TYR 266 0.840 -6.443 27.467 59.773 -99.200 -91.000 PHE 274 1.000 -6.891 35.320 63.640 -99.200 -91.000 TYR 283 0.840 1.245 37.681 52.743 -99.200 -91.000 PHE 284 1.000 -1.625 41.908 52.989 -99.200 -91.000 PHE 287 1.000 4.673 43.290 53.461 -99.200 -91.000 PHE 289 1.000 12.175 37.622 57.490 -99.200 -91.000 TYR 298 0.840 4.436 22.298 53.706 -99.200 -91.000 HIS 312 0.900 1.191 15.257 58.827 -99.200 -91.000 TRP 340 1.040 0.633 47.991 44.247 -99.200 -91.000 TRP6 340 1.020 -1.604 48.349 44.929 -99.200 -91.000 HIS 346 0.900 3.108 35.348 47.840 -99.200 -91.000 TYR 353 0.840 -5.849 25.661 49.952 -99.200 -91.000 HIS 361 0.900 -0.029 19.653 70.253 -99.200 -91.000 PHE 368 1.000 15.187 33.277 59.932 -99.200 -91.000 TRP 371 1.040 14.670 29.608 49.411 -99.200 -91.000 TRP6 371 1.020 15.244 31.763 48.634 -99.200 -91.000 TYR 381 0.840 29.769 26.299 48.091 -99.200 -91.000 TYR 382 0.840 24.336 28.008 40.586 -99.200 -91.000 HIS 389 0.900 32.183 27.786 31.673 -99.200 -91.000 TYR 390 0.840 32.860 32.855 32.664 -99.200 -91.000 HIS 391 0.900 40.415 31.109 35.893 -99.200 -91.000